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Title: Materials Data on TiReN3 by Materials Project

Abstract

TiReN3 is Ilmenite-like structured and crystallizes in the trigonal R3c space group. The structure is three-dimensional. Ti4+ is bonded to six equivalent N3- atoms to form TiN6 octahedra that share corners with three equivalent ReN6 octahedra, corners with six equivalent TiN6 octahedra, edges with three equivalent ReN6 octahedra, and a faceface with one ReN6 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are three shorter (2.05 Å) and three longer (2.13 Å) Ti–N bond lengths. Re5+ is bonded to six equivalent N3- atoms to form ReN6 octahedra that share corners with three equivalent TiN6 octahedra, corners with six equivalent ReN6 octahedra, edges with three equivalent TiN6 octahedra, and a faceface with one TiN6 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. There are three shorter (1.95 Å) and three longer (2.14 Å) Re–N bond lengths. N3- is bonded in a rectangular see-saw-like geometry to two equivalent Ti4+ and two equivalent Re5+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-996940
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; TiReN3; N-Re-Ti
OSTI Identifier:
1317066
DOI:
https://doi.org/10.17188/1317066

Citation Formats

The Materials Project. Materials Data on TiReN3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1317066.
The Materials Project. Materials Data on TiReN3 by Materials Project. United States. doi:https://doi.org/10.17188/1317066
The Materials Project. 2020. "Materials Data on TiReN3 by Materials Project". United States. doi:https://doi.org/10.17188/1317066. https://www.osti.gov/servlets/purl/1317066. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1317066,
title = {Materials Data on TiReN3 by Materials Project},
author = {The Materials Project},
abstractNote = {TiReN3 is Ilmenite-like structured and crystallizes in the trigonal R3c space group. The structure is three-dimensional. Ti4+ is bonded to six equivalent N3- atoms to form TiN6 octahedra that share corners with three equivalent ReN6 octahedra, corners with six equivalent TiN6 octahedra, edges with three equivalent ReN6 octahedra, and a faceface with one ReN6 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are three shorter (2.05 Å) and three longer (2.13 Å) Ti–N bond lengths. Re5+ is bonded to six equivalent N3- atoms to form ReN6 octahedra that share corners with three equivalent TiN6 octahedra, corners with six equivalent ReN6 octahedra, edges with three equivalent TiN6 octahedra, and a faceface with one TiN6 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. There are three shorter (1.95 Å) and three longer (2.14 Å) Re–N bond lengths. N3- is bonded in a rectangular see-saw-like geometry to two equivalent Ti4+ and two equivalent Re5+ atoms.},
doi = {10.17188/1317066},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}